Molecule card · MolClass #3742

63224-45-3

63224-45-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 3742
InChIKey: AEKUKGCBPKJUEN-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCCCCCCCCN(OC(C)=O)c3ccc2c(Cc1ccccc12)c3
Standard InChI: InChI=1S/C29H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-30(32-24(2)31)27-19-20-29-26(23-27)22-25-17-14-15-18-28(25)29/h14-15,17-20,23H,3-13,16,21-22H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

N- (9-FLUORENYLMETHOXYCARBONYL)-L-LEUCINE (NPC-15199)#2343
96563-09-6#2687
2784-86-3#2762
96563-10-9#2767
525-64-4#3363
53-95-2#3476
7083-63-8#3627
61064-66-2#3680
153-78-6#3685
2523-37-7#3787
389104-59-0#3871
1838-56-8#3932
1147-55-3#4064
6344-63-4#4245
96563-07-4#4248
304-28-9#4329
525-03-1#4352
64724-48-7#4591
7151-65-7#4644
4612-63-9#5084

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.13; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 63224-45-3